(3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide

C14H22N2O3S — CID 87998388

IUPAC(3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide
SMILESCC(C)CSC[C@@H](N)C(O)C(=O)NOc1ccccc1
InChIInChI=1S/C14H22N2O3S/c1-10(2)8-20-9-12(15)13(17)14(18)16-19-11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9,15H2,1-2H3,(H,16,18)/t12-,13?/m1/s1
InChIKeyMNPQHZXFYWERAK-PZORYLMUSA-N
MW298.41 g/mol
LogP1.17
Rot. Bonds8

About (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide

(3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide (PubChem CID 87998388) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide.

Molecular Properties

Compound Name(3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide
PubChem CID87998388
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide
SMILESCC(C)CSC[C@@H](N)C(O)C(=O)NOc1ccccc1
InChIInChI=1S/C14H22N2O3S/c1-10(2)8-20-9-12(15)13(17)14(18)16-19-11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9,15H2,1-2H3,(H,16,18)/t12-,13?/m1/s1
InChIKeyMNPQHZXFYWERAK-PZORYLMUSA-N
XLogP1.17
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-2-hydroxy-N-phenoxy-5-propan-2-ylsulfanylpentanamide
CID 87998513
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70132168
ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 20660283
(3R)-3-amino-5-cyclohexyl-2-hydroxy-N-phenoxypentanamide
CID 87998484
(3R)-3-amino-4-ethylsulfanyl-2-hydroxy-N-(naphthalen-1-ylmethyl)butanamide
CID 70065921
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
CID 155326285
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5,5-diphenylpentanoyl]amino]-4-methylpentanoic acid
CID 51356563
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide?
The IUPAC name of (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide (CID 87998388) is (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide.
What is the SMILES notation for (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide?
The canonical SMILES for (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide is CC(C)CSC[C@@H](N)C(O)C(=O)NOc1ccccc1.
What is the InChIKey of (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide?
The InChIKey is MNPQHZXFYWERAK-PZORYLMUSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(2)8-20-9-12(15)13(17)14(18)16-19-11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9,15H2,1-2H3,(H,16,18)/t12-,13?/m1/s1.
What are the key properties of (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide?
(3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide has a molecular weight of 298.41 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide is sourced from PubChem (CID 87998388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).